Gaussian 09 GINC-KIMIK2023 CBGUSER 000149229 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 140.0951 0 1 AuxInfo=1/0/N:11,9,10,7,8,6,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:21OOCCC3CC3C3C3C3C3HHHHHHHHHH/rB:;s1;s1s3;s3;s2s4;s5;s5;s7;s8;s9s10;s3;s4;s6;s6;s7;s8;s9;s10;s2;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20503.inp" -scrdir="/scratch/" chk=000149229.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000149229 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 3 4 6 20 4 5 12 6 13 7 8 14 15 9 16 10 17 11 18 11 19 21 1.4285 1.4334 1.4305 0.9726 1.4956 1.49 1.0863 1.4814 1.0821 1.3949 1.395 1.0948 1.0947 1.395 1.0866 1.3949 1.0868 1.3946 1.0862 1.395 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 6 1 1 4 4 5 1 1 3 3 6 3 3 7 2 2 2 4 4 14 5 5 9 5 5 10 7 7 11 8 8 11 9 9 10 2 3 3 3 3 3 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 20 5 12 5 12 12 6 13 6 13 13 7 8 8 4 14 15 14 15 15 9 16 16 10 17 17 11 18 18 11 19 19 10 21 21 107.4058 116.6835 115.8851 119.5966 117.15 116.3209 114.4344 118.7329 120.7348 118.7348 114.313 120.006 119.9987 119.9952 110.2329 107.775 107.79 110.7134 112.1292 108.0457 120.0034 121.3072 118.688 119.996 120.5671 119.4369 119.9982 120.0133 119.9884 119.9989 120.0029 119.9982 120.0084 119.9991 119.9925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 20 20 20 5 5 12 12 1 1 4 4 12 12 1 1 1 3 3 3 13 13 13 3 3 8 8 3 3 7 7 5 5 16 16 5 5 17 17 7 7 18 18 8 8 19 19 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 6 6 6 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 4 14 15 6 13 6 13 7 8 7 8 7 8 2 14 15 2 14 15 2 14 15 9 16 9 16 10 17 10 17 11 18 11 18 11 19 11 19 10 21 10 21 9 21 9 21 -63.8865 57.045 173.4368 -153.5443 -2.8217 -3.7344 146.9883 -22.6867 157.4137 -90.0985 90.0018 119.8497 -60.0499 -114.097 126.7453 5.9956 179.5238 60.3661 -60.3836 27.5936 -91.5641 147.6862 -179.8855 -0.3235 0.0141 179.5762 179.8951 -0.0997 -0.0046 -179.9994 -0.0102 179.8981 -179.5837 0.3246 -0.0089 -179.9917 179.986 0.0032 -0.0033 179.9761 -179.9116 0.0678 0.0128 -179.9666 179.9957 0.0163 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 113 126 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3741 NPrTT= 19176 LenC2= 3519 LenP2D= 12524. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 9.96D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00227 0.00800 0.01257 0.01687 0.02127 0.02153 0.02156 0.02156 0.02157 0.02159 0.02159 0.02196 0.02395 0.02776 0.03791 0.05424 0.06131 0.11723 0.12211 0.13764 0.14131 0.14758 0.15814 0.15998 0.15999 0.16002 0.16007 0.16416 0.17167 0.21037 0.21988 0.22002 0.22321 0.23466 0.24907 0.26545 0.30513 0.31842 0.33677 0.34147 0.34400 0.35077 0.35189 0.35226 0.35257 0.35266 0.35270 0.35655 0.36383 0.41772 0.42224 0.42479 0.46462 0.46487 0.46591 0.49719 0.52803 RFO step: Lambda=-1.41217182D-07. 1 2 3 0.00245133 0.00000298 0.00000000 0.00000275 0.00000112 0.00000112 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2.86655 2.84539 2.77571 1.87263 2.85120 2.82456 2.07892 2.86343 2.08251 2.68086 2.67971 2.10365 2.08257 2.66647 2.07100 2.66930 2.07381 2.67510 2.07072 2.67197 2.07060 2.07047 1.90804 2.05043 1.96922 2.13411 2.03491 2.01798 2.04744 1.97288 2.12288 2.03478 2.02145 2.11246 2.08897 2.08175 1.97489 1.93504 1.82962 1.90445 1.91579 1.90192 2.09844 2.07607 2.10799 2.10207 2.09027 2.09085 2.09956 2.09106 2.09253 2.09562 2.09202 2.09552 2.08879 2.09759 2.09675 -1.10720 1.03908 3.08884 -2.60210 0.04513 0.06192 2.70915 0.37620 -2.76999 -0.84303 2.29396 2.77187 -0.37432 -1.46551 2.65456 0.57146 -2.69539 1.42468 -0.65842 0.93705 -1.22607 2.97402 3.12365 -0.05762 -0.01336 3.08856 -3.11895 0.02205 0.01813 -3.12406 -0.00053 3.13180 -3.10171 0.03062 -0.00897 3.13983 3.13322 -0.00116 0.00980 3.13986 -3.12252 0.00754 -0.00506 -3.13513 3.12930 -0.00076 0.00008 -0.00003 0.00005 0.00000 0.00001 -0.00008 0.00001 0.00001 0.00002 -0.00005 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00005 -0.00001 0.00006 0.00000 -0.00005 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00003 0.00001 0.00003 0.00001 0.00003 0.00002 0.00003 0.00002 0.00001 0.00001 0.00002 0.00002 0.00000 -0.00002 -0.00002 -0.00004 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00008 -0.00014 0.00017 0.00014 -0.00016 0.00009 0.00004 0.00017 0.00008 0.00004 0.00003 -0.00007 0.00002 0.00000 0.00000 -0.00002 0.00004 0.00001 0.00002 0.00002 0.00002 0.00001 -0.00024 0.00014 -0.00002 0.00029 0.00011 -0.00034 0.00037 -0.00011 -0.00014 0.00005 -0.00010 0.00014 -0.00011 -0.00003 -0.00020 0.00015 -0.00003 -0.00016 -0.00021 0.00048 -0.00001 -0.00025 0.00026 0.00002 0.00001 -0.00003 0.00004 -0.00004 0.00000 0.00002 -0.00007 0.00005 -0.00005 0.00001 0.00003 0.00045 0.00022 0.00084 0.00061 0.00016 0.00066 0.00021 0.00240 0.00239 0.00229 0.00228 0.00211 0.00210 0.00062 0.00068 0.00032 0.00038 0.00044 0.00008 0.00078 0.00084 0.00048 0.00012 0.00022 0.00013 0.00023 -0.00003 -0.00018 -0.00004 -0.00019 -0.00005 -0.00023 -0.00014 -0.00033 -0.00014 0.00000 0.00001 0.00016 -0.00013 -0.00023 0.00006 -0.00005 0.00023 0.00033 0.00008 0.00018 0.00039 -0.00009 0.00013 -0.00006 -0.00005 -0.00034 0.00002 0.00001 0.00000 -0.00006 -0.00001 -0.00005 -0.00007 -0.00007 0.00002 0.00002 -0.00005 0.00000 -0.00002 -0.00004 -0.00002 -0.00002 -0.00001 0.00021 -0.00033 0.00043 -0.00003 -0.00020 0.00000 0.00005 0.00018 0.00008 -0.00028 -0.00002 -0.00004 0.00006 0.00028 -0.00023 -0.00027 -0.00003 0.00024 0.00000 -0.00002 0.00020 -0.00019 -0.00003 -0.00001 0.00004 -0.00002 0.00002 0.00000 -0.00005 0.00007 -0.00002 0.00006 -0.00004 -0.00002 0.00123 0.00122 0.00096 0.00004 -0.00007 0.00044 0.00033 0.00207 0.00212 0.00196 0.00201 0.00153 0.00158 -0.00093 -0.00080 -0.00093 -0.00122 -0.00109 -0.00122 -0.00120 -0.00108 -0.00121 0.00005 -0.00022 0.00000 -0.00027 -0.00008 0.00004 -0.00003 0.00009 0.00002 0.00011 0.00028 0.00037 0.00005 -0.00007 -0.00007 -0.00019 0.00000 0.00013 -0.00009 0.00004 -0.00003 -0.00016 0.00009 -0.00004 0.00047 -0.00023 0.00030 0.00008 -0.00021 -0.00025 0.00006 0.00019 0.00008 -0.00003 0.00002 -0.00012 -0.00005 -0.00006 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00025 0.00036 -0.00034 0.00072 0.00008 -0.00054 0.00038 -0.00006 0.00004 0.00013 -0.00038 0.00012 -0.00015 0.00003 0.00008 -0.00008 -0.00030 -0.00019 0.00002 0.00048 -0.00003 -0.00005 0.00008 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00003 0.00000 0.00003 0.00002 -0.00003 0.00001 0.00168 0.00143 0.00179 0.00065 0.00009 0.00110 0.00054 0.00447 0.00451 0.00425 0.00429 0.00364 0.00368 -0.00031 -0.00012 -0.00061 -0.00084 -0.00065 -0.00114 -0.00042 -0.00023 -0.00072 0.00016 0.00000 0.00013 -0.00004 -0.00011 -0.00014 -0.00007 -0.00010 -0.00002 -0.00013 0.00014 0.00004 -0.00009 -0.00007 -0.00006 -0.00004 -0.00014 -0.00011 -0.00004 -0.00001 0.00020 0.00017 0.00017 0.00014 2.86703 2.84516 2.77601 1.87270 2.85100 2.82431 2.07898 2.86362 2.08260 2.68083 2.67973 2.10352 2.08252 2.66641 2.07102 2.66930 2.07380 2.67511 2.07071 2.67194 2.07060 2.07046 1.90779 2.05078 1.96888 2.13483 2.03499 2.01744 2.04782 1.97282 2.12292 2.03491 2.02107 2.11257 2.08882 2.08178 1.97498 1.93496 1.82932 1.90427 1.91582 1.90240 2.09840 2.07602 2.10806 2.10206 2.09026 2.09086 2.09959 2.09104 2.09252 2.09559 2.09202 2.09556 2.08880 2.09755 2.09677 -1.10552 1.04051 3.09063 -2.60145 0.04522 0.06302 2.70969 0.38067 -2.76548 -0.83878 2.29825 2.77551 -0.37064 -1.46582 2.65444 0.57085 -2.69623 1.42403 -0.65957 0.93663 -1.22630 2.97329 3.12381 -0.05761 -0.01324 3.08852 -3.11906 0.02191 0.01806 -3.12416 -0.00055 3.13168 -3.10157 0.03066 -0.00907 3.13976 3.13316 -0.00120 0.00967 3.13975 -3.12255 0.00753 -0.00487 -3.13496 3.12948 -0.00062 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000021 0.008801 0.002451 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.429058e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 3 4 6 20 4 5 12 6 13 7 8 14 15 9 16 10 17 11 18 11 19 21 1.5169 1.5057 1.4688 0.991 1.5088 1.4947 1.1001 1.5153 1.102 1.4186 1.418 1.1132 1.102 1.411 1.0959 1.4125 1.0974 1.4156 1.0958 1.4139 1.0957 1.0956 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 6 1 1 4 4 5 1 1 3 3 6 3 3 7 2 2 2 4 4 14 5 5 9 5 5 10 7 7 11 8 8 11 9 9 10 2 3 3 3 3 3 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 20 5 12 5 12 12 6 13 6 13 13 7 8 8 4 14 15 14 15 15 9 16 16 10 17 17 11 18 18 11 19 19 10 21 21 109.3224 117.4807 112.8283 122.2753 116.5917 115.622 117.3098 113.0379 121.6321 116.5841 115.8204 121.0349 119.6892 119.2754 113.153 110.8697 104.8295 109.1171 109.7669 108.9719 120.2316 118.95 120.7787 120.4397 119.7634 119.7969 120.2961 119.8089 119.8929 120.07 119.864 120.0647 119.6787 120.1828 120.1352 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 20 20 20 5 5 12 12 1 1 4 4 12 12 1 1 1 3 3 3 13 13 13 3 3 8 8 3 3 7 7 5 5 16 16 5 5 17 17 7 7 18 18 8 8 19 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 6 6 6 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 4 14 15 6 13 6 13 7 8 7 8 7 8 2 14 15 2 14 15 2 14 15 9 16 9 16 10 17 10 17 11 18 11 18 11 19 11 19 10 21 10 21 9 21 9 -63.4377 59.5347 176.9774 -149.0891 2.5858 3.5477 155.2226 21.5547 -158.7088 -48.3021 131.4344 158.8164 -21.447 -83.9675 152.095 32.7421 -154.4344 81.6281 -37.7247 53.6889 -70.2486 170.3986 178.9719 -3.3011 -0.7657 176.9612 -178.7026 1.2632 1.0386 -178.9956 -0.0301 179.4391 -177.715 1.7542 -0.5141 179.8991 179.5201 -0.0667 0.5617 179.9009 -178.9071 0.4321 -0.2901 -179.6295 179.2959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:11,9,10,7,8,6,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:21OOCCC3CC3C3C3C3C3HHHHHHHHHH/rB:;s1;s1s3;s3;s2s4;s5;s5;s7;s8;s9s10;s3;s4;s6;s6;s7;s8;s9;s10;s2;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.396391 0.000000 1.428518 3.796805 0.000000 1.433407 2.388926 1.495604 0.000000 2.484412 4.935340 1.489974 2.580317 0.000000 2.450738 1.430541 2.587700 1.481444 3.896874 0.000000 2.871741 5.755263 2.498944 3.423262 1.394949 4.849948 0.000000 3.733484 5.557207 2.498870 3.422403 1.394969 4.557862 2.416081 0.000000 4.253007 6.958057 3.780695 4.672767 2.416176 6.119414 1.394963 2.789885 0.000000 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1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13257 0.85904 0.96845 0.95008 1.18511 0.99996 1.19004 0.35867 0.26535 0.34698 1.13231 0.85952 0.94670 0.89522 1.19750 1.21532 1.04663 0.44964 0.40739 0.26740 1.17426 0.81399 0.75826 0.56617 0.89431 0.78709 0.94381 0.06370 0.09592 0.16308 1.17432 0.81399 0.77239 0.46504 0.91259 0.75782 0.94132 0.03371 0.04923 0.17153 1.17433 0.81393 0.75869 0.36989 0.89410 0.93052 0.79638 -0.11241 -0.18145 0.16057 1.17431 0.81420 0.74906 0.58316 0.84227 0.97902 0.81658 0.08722 0.22773 0.07917 1.17435 0.81403 0.75307 0.53780 0.91266 0.94390 0.77704 0.06797 0.20451 0.21344 1.17434 0.81404 0.75081 0.53002 0.91663 0.92873 0.79320 0.10973 0.15549 0.23960 1.17438 0.81411 0.75695 0.50129 0.91422 0.93351 0.77635 0.03968 0.07914 0.22908 1.17438 0.81413 0.75640 0.50261 0.90960 0.93776 0.77782 0.02965 0.11575 0.20896 1.17438 0.81414 0.75606 0.51623 0.92883 0.91575 0.78074 0.15721 -0.02507 0.22423 0.52079 0.23543 0.52118 0.23459 0.52105 0.28881 0.51427 0.23130 0.51617 0.21062 0.52071 0.23941 0.52028 0.24531 0.52060 0.24723 0.50041 0.16318 0.52039 0.24495 -1.9122 3.0282 -0.1769 3.5858 -71.7652 -61.0320 -63.3161 6.9687 -4.2080 0.3220 -6.3941 4.3391 2.0550 6.9687 -4.2080 0.3220 -99.2866 2.8748 -0.0649 -9.0661 14.4319 -3.0942 12.4287 2.0142 3.8312 9.6062 -2639.0718 -366.7742 -172.6677 4.9454 -111.6931 5.1114 -2.4477 23.5326 12.3790 -412.6238 -413.5272 -94.7119 22.0916 11.9056 15.3573 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:11,9,10,7,8,6,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:21OOCCC3CC3C3C3C3C3HHHHHHHHHH/rB:;s1;s1s3;s3;s2s4;s5;s5;s7;s8;s9s10;s3;s4;s6;s6;s7;s8;s9;s10;s2;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.314009 0.000000 1.516914 3.862956 0.000000 1.505718 2.490730 1.508792 0.000000 2.574420 5.119383 1.494691 2.630404 0.000000 2.580071 1.468841 2.640179 1.515262 3.959720 0.000000 2.967765 5.578310 2.536354 3.198989 1.418648 4.696377 0.000000 3.848462 6.190271 2.518835 3.773736 1.418041 4.880551 2.447627 0.000000 4.367778 6.918381 3.828457 4.552190 2.453436 6.028551 1.411036 2.822637 0.000000 5.010751 7.421042 3.819792 4.974092 2.456765 6.173970 2.827562 1.412535 2.446480 0.000000 5.223555 7.739142 4.333939 5.293272 2.839449 6.665246 2.451584 2.448665 1.415600 1.413943 0.000000 2.192295 4.172050 1.100115 2.229955 2.206010 2.813539 3.465537 2.714861 4.642785 4.116539 4.907295 0.000000 2.186401 2.800090 2.231382 1.102019 2.814344 2.228244 2.966043 4.007787 4.204433 4.994284 5.077094 3.149843 0.000000 3.462904 2.135817 3.081903 2.154086 4.219033 1.113201 5.070258 4.897656 6.288570 6.150428 6.756254 3.140525 2.637026 0.000000 2.679844 2.049538 2.792273 2.154070 4.260018 1.102046 5.153618 5.081390 6.512497 6.457252 7.074490 2.588750 3.113785 1.803164 0.000000 2.585622 5.116725 2.739439 2.986613 2.172267 4.488469 1.095926 3.435376 2.185115 3.922842 3.448886 3.778276 2.632209 5.038773 4.992074 0.000000 4.178756 6.243263 2.725274 4.007608 2.181785 4.827607 3.442882 1.097413 3.920012 2.177194 3.441529 2.482421 4.448284 4.723146 4.869211 4.341064 0.000000 5.000439 7.477269 4.708755 5.249266 3.444728 6.747997 2.174623 3.918330 1.095776 3.439539 2.179634 5.598148 4.758356 7.067107 7.290963 2.516751 5.015664 0.000000 5.974858 8.285529 4.694009 5.887022 3.447466 6.973756 3.923255 2.176513 3.440944 1.095714 2.179937 4.809301 5.958850 6.842956 7.199752 5.018411 2.503472 4.346906 0.000000 3.727597 0.990953 4.206652 2.715597 5.267868 2.025516 5.558588 6.360010 6.816721 7.484274 7.685349 4.690616 2.623226 2.404298 2.884527 5.058823 6.518808 7.291673 8.370046 0.000000 6.290022 8.786863 5.429572 6.361934 3.935092 7.735258 3.444159 3.441965 2.182640 2.180636 1.095644 5.983957 6.081308 7.791853 8.165301 4.355627 4.346555 2.512572 2.512929 8.687117 0.000000 3.2021490 0.4992853 0.4684171 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3741 NPrTT= 19176 LenC2= 3511 LenP2D= 12433. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.09D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -498.512308583006 -498.556242294865 -0.043933711858 -498.667074591977 -0.110832297113 -498.677838291438 -0.010763699461 -498.682710377280 -0.004872085842 -498.683429126221 -0.000718748941 -498.683438135790 -0.000009009569 -498.683440656284 -0.000002520494 -498.683474777313 -0.000034121029 -498.683474947305 -0.000000169992 -498.683474940540 0.000000006765 -498.683474969649 -0.000000029109 -498.683474971965 -0.000000002316 -498.683474971990 -0.000000000026 -498.683474972018 -0.000000000028 -498.683474972012 0.000000000007 -498.683474972 16 4.971220183253e+02 -2.302399903727e+03 7.373913210534e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.52302445e-01 1.19138655e+00 -6.96049210e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.003195980 -0.065552176 0.004234872 0.025220096 -0.011748262 0.009716647 -0.019234778 0.027566035 -0.004219257 0.003055541 0.019870572 -0.004327661 0.013103002 -0.003649645 -0.006404801 0.008322288 0.014408986 -0.009490850 -0.001062261 -0.013844624 0.002114344 0.000626189 0.010779227 -0.003414047 -0.005799963 -0.006991304 0.003410950 -0.004046024 0.010525796 -0.000677834 -0.013239232 0.000872349 0.004265291 0.002219384 0.000799091 -0.010067620 -0.006626465 -0.002414233 0.012130068 -0.003183756 0.009935226 -0.009966493 0.000263122 -0.004694716 -0.000890700 0.006699781 -0.002752273 -0.000731941 0.004389157 0.004987523 -0.002440635 -0.003199041 -0.005328162 0.001872579 -0.002906537 0.006010809 -0.000022504 -0.001349126 0.010429140 0.012941071 -0.006447358 0.000790641 0.001968520 0.065552176 0.012049899 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -498.700854291938 -498.701106397192 -0.000252105254 -498.701102070433 0.000004326759 -498.701108828416 -0.000006757983 -498.701214399578 -0.000105571162 -498.701214055778 0.000000343800 -498.701214596221 -0.000000540443 -498.701214596948 -0.000000000727 -498.701214608570 -0.000000011623 -498.701214608925 -0.000000000355 -498.701214608929 -0.000000000004 -498.701214608925 0.000000000004 -498.701214609 12 4.962628123927e+02 -2.279155190618e+03 7.263463627154e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.778733 -18.767266 -9.967067 -9.963765 -9.957891 -9.925605 -9.915388 -9.914325 -9.913238 -9.912922 -9.910529 -0.970444 -0.932678 -0.784524 -0.700637 -0.681694 -0.675373 -0.607789 -0.561263 -0.551936 -0.528044 -0.479283 -0.459291 -0.439102 -0.433201 -0.408502 -0.401126 -0.381341 -0.379843 -0.358290 -0.343115 -0.332487 -0.314415 -0.306010 -0.303605 -0.277073 -0.237544 -0.233576 -0.227981 -0.211292 -0.053101 -0.045038 0.021538 0.037863 0.047719 0.087582 0.092130 0.100377 0.110159 0.121313 0.126857 0.135206 0.140156 0.156416 0.164582 0.168172 0.193915 0.199574 0.225635 0.231321 0.239177 0.263160 0.271108 0.281899 0.289544 0.299185 0.315875 0.323358 0.332721 0.335996 0.346634 0.360248 0.367222 0.375453 0.382251 0.390260 0.395576 0.399447 0.408542 0.418419 0.435365 0.441442 0.482377 0.494442 0.501320 0.542136 0.561596 0.603764 0.621274 0.623249 0.650080 0.656418 0.686751 0.711760 0.737774 0.773376 0.815761 0.834685 0.855055 0.887495 0.902488 0.922299 0.928317 0.964244 0.977349 0.992739 1.028167 1.038399 1.075006 1.106750 1.153506 1.169202 1.236345 1.263009 1.308094 1.362942 1.474894 1.601492 1.662874 22.279303 22.446662 22.518014 22.546902 22.592834 22.617385 22.662074 22.675549 22.767518 41.467800 41.495857 29.118050 29.119016 15.956322 15.956551 15.959065 15.954909 15.954990 15.956020 15.955923 15.956259 15.954737 2.283899 2.560925 1.507074 1.664485 1.608027 1.781809 1.763987 1.519774 1.519521 1.464003 1.099190 1.638972 1.243148 1.402473 1.322781 1.394003 1.360224 1.226149 1.397343 1.372455 1.531914 1.526250 1.439477 1.713465 1.864859 2.221105 1.197082 1.598225 2.066946 1.546750 1.376635 1.862997 1.980819 1.864196 1.426229 1.252318 1.550791 1.412622 1.268050 1.145705 1.498954 1.399510 1.368272 1.202414 1.344278 1.705741 1.105006 1.378951 1.350855 1.381921 1.277157 1.382619 1.534051 1.268085 1.402312 1.752400 1.896671 1.383616 1.565970 1.812320 1.739818 1.478381 1.746778 1.718880 2.123403 2.059222 2.041582 1.920661 1.600195 1.975768 2.457622 1.744557 1.928031 1.861846 1.903422 2.099650 2.167363 3.159855 2.098313 2.329992 1.949665 2.407214 2.859971 2.331811 2.532554 2.747146 2.684690 3.060621 2.920937 2.922921 2.910221 2.869248 2.939512 2.947978 2.662756 2.983206 2.970563 2.731988 2.661200 2.548736 2.673111 2.731524 2.826063 2.755626 2.804276 2.905776 4.777111 5.080331 57.412284 57.413596 57.408356 57.405964 57.396109 57.387203 57.386118 57.395385 57.380897 105.852841 105.846707 4.962628123927D+02 PT787.100S 2017-07-30T22:42:27.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O C C C C C C C C C H H H H H H H H H H -0.256257 -0.417618 -0.260584 -0.091945 0.395427 -0.352723 -0.398772 -0.412586 -0.218720 -0.227048 -0.242505 0.243782 0.244237 0.190144 0.254434 0.273203 0.239884 0.234410 0.232161 0.336414 0.234662 0.00000 -9.92560 -9.91539 -9.91432 -9.91324 -9.91292 -9.91053 -0.97044 -0.93268 -0.78452 -0.70064 -0.68169 -0.67537 -0.60779 -0.56126 -0.55194 -0.52804 -0.47928 -0.45929 -0.43910 -0.43320 -0.40850 -0.40113 -0.38134 -0.37984 -0.35829 -0.34312 -0.33249 -0.31442 -0.30601 -0.30360 -0.27707 -0.23754 -0.23358 -0.22798 -0.21129 -0.05310 -0.04504 0.02154 0.03786 0.04772 0.08758 0.09213 0.10038 0.11016 0.12131 0.12686 0.13521 0.14016 0.15642 0.16458 0.16817 0.19392 0.19957 0.22563 0.23132 0.23918 0.26316 0.27111 0.28190 0.28954 0.29919 0.31587 0.32336 0.33272 0.33600 0.34663 0.36025 0.36722 0.37545 0.38225 0.39026 0.39558 0.39945 0.40854 0.41842 0.43536 0.44144 0.48238 0.49444 0.50132 0.54214 0.56160 0.60376 0.62127 0.62325 0.65008 0.65642 0.68675 0.71176 0.73777 0.77338 0.81576 0.83468 0.85505 0.88749 0.90249 0.92230 0.92832 0.96424 0.97735 0.99274 1.02817 1.03840 1.07501 1.10675 1.15351 1.16920 1.23634 1.26301 1.30809 1.36294 1.47489 1.60149 1.66287 22.27930 22.44666 22.51801 22.54690 22.59283 22.61738 22.66207 22.67555 22.76752 41.46780 41.49586 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.77873 -18.76727 -9.96707 -9.96376 -9.95789 -9.92560 -9.91539 -9.91432 -9.91324 -9.91292 -9.91053 -0.97044 -0.93268 -0.78452 -0.70064 -0.68169 -0.67537 -0.60779 -0.56126 -0.55194 -0.52804 -0.47928 -0.45929 -0.43910 -0.43320 -0.40850 -0.40113 -0.38134 -0.37984 -0.35829 -0.34312 -0.33249 -0.31442 -0.30601 -0.30360 -0.27707 -0.23754 -0.23358 -0.22798 -0.21129 -0.05310 -0.04504 0.02154 0.03786 0.04772 0.08758 0.09213 0.10038 0.11016 0.12131 0.12686 0.13521 0.14016 0.15642 0.16458 0.16817 0.19392 0.19957 0.22563 0.23132 0.23918 0.26316 0.27111 0.28190 0.28954 0.29919 0.31587 0.32336 0.33272 0.33600 0.34663 0.36025 0.36722 0.37545 0.38225 0.39026 0.39558 0.39945 0.40854 0.41842 0.43536 0.44144 0.48238 0.49444 0.50132 0.54214 0.56160 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0.14743 0.66850 0.31154 -0.19728 -0.01193 -0.20726 -0.23994 -0.63852 -0.41654 0.57020 -0.06717 0.61974 0.03545 0.65375 0.45025 -1.04054 -1.62852 -0.06213 2.03355 3.18300 -0.03176 0.14767 0.40103 -2.33991 0.04412 -0.00615 -0.07374 0.05611 -0.10503 -0.00820 0.05473 0.02637 0.06884 0.03626 -0.03366 -0.00346 0.00377 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13276 0.85890 0.97883 0.97180 1.15759 0.98303 1.15966 0.37650 0.30942 0.35713 1.13239 0.85946 0.95039 0.90884 1.14736 1.27156 1.00894 0.43533 0.47983 0.23008 1.17439 0.81394 0.75560 0.62334 0.88859 0.75983 0.92677 0.05599 0.12881 0.14679 1.17445 0.81401 0.76614 0.50785 0.90410 0.77126 0.88360 0.03712 0.08589 0.13317 1.17438 0.81400 0.75930 0.38623 0.88814 0.88482 0.82397 -0.13957 -0.12308 0.05596 1.17440 0.81422 0.74457 0.61689 0.79048 0.88070 0.92412 0.06970 0.13129 0.20294 1.17438 0.81405 0.75146 0.56688 0.91936 0.88931 0.80542 0.08989 0.17298 0.18962 1.17439 0.81407 0.75168 0.54966 0.90823 0.87759 0.82592 0.09186 0.17873 0.23392 1.17442 0.81414 0.75591 0.52350 0.90650 0.88181 0.81472 0.00253 0.13672 0.21679 1.17442 0.81416 0.75577 0.52368 0.91039 0.88145 0.81158 0.05957 0.13647 0.15805 1.17443 0.81418 0.75634 0.52854 0.92662 0.86452 0.80940 0.15067 0.04715 0.16601 0.51498 0.26027 0.51496 0.25052 0.51016 0.29771 0.51217 0.25180 0.51213 0.22514 0.51565 0.25374 0.51575 0.25605 0.51591 0.25598 0.49006 0.17304 0.51565 0.25361 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O C C C C C C C C C H H H H H H H H H H -0.285615 -0.424190 -0.274058 -0.077585 0.475846 -0.349310 -0.373347 -0.406044 -0.227039 -0.225532 -0.237861 0.224750 0.234525 0.192122 0.236039 0.262731 0.230609 0.228205 0.228107 0.336900 0.230748 0.00000 -7.83639830e-01 1.13550853e+00 7.14997443e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9918 2.8862 1.8173 3.9497 -70.4697 -64.8040 -60.5088 5.8753 4.1310 -6.7386 -5.2089 0.4569 4.7520 5.8753 4.1310 -6.7386 -103.1948 -2.5439 15.7221 -11.6515 21.1346 30.7674 18.3664 -0.9089 4.8472 2.8491 -2782.1751 -323.0495 -229.8224 76.8095 41.9694 51.6007 29.5861 33.9195 37.9826 -464.6507 -389.4159 -88.1807 -17.8168 10.2779 22.3787 0 -498.7012146 6.241E-9 4.194E-5 -3.8726631,0.3396789,3.5329842,4.3681116,3.0713083,-5.009997 C01 [X(C9H10O2)] -0.7836398 1.1355085 0.7149974 @ 0.000073202 -0.000054324 -0.000000159 0.000076955 0.000000023 0.000006306 -0.000139537 0.000089886 0.000160682 -0.000016717 -0.000058508 -0.000107092 0.000028669 -0.000019791 -0.000056993 -0.000055938 0.000095709 -0.000004603 0.000021299 0.000032769 0.000029617 -0.000003178 -0.000001909 -0.000034588 0.000010348 0.000018623 0.000008910 -0.000006272 0.000000502 0.000010441 0.000002341 -0.000000424 -0.000010526 -0.000007323 -0.000009356 -0.000021425 0.000025029 -0.000018335 0.000024269 -0.000006231 -0.000016644 -0.000011617 0.000013302 -0.000049015 0.000022001 0.000007039 0.000006962 -0.000009779 -0.000004087 -0.000012625 -0.000003043 0.000004107 0.000006999 0.000002578 0.000000525 -0.000006644 -0.000000986 -0.000025515 -0.000001532 -0.000002184 0.000001982 -0.000002366 -0.000001809 140.0951 AuxInfo=1/0/N:11,9,10,7,8,6,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:21OOCCC3CC3C3C3C3C3HHHHHHHHHH/rB:;s1;s1s3;s3;s2s4;s5;s5;s7;s8;s9s10;s3;s4;s6;s6;s7;s8;s9;s10;s2;s11;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000149229 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.0951 0 1 AuxInfo=1/0/N:11,9,10,7,8,6,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:21OOCCC3CC3C3C3C3C3HHHHHHHHHH/rB:;s1;s1s3;s3;s2s4;s5;s5;s7;s8;s9s10;s3;s4;s6;s6;s7;s8;s9;s10;s2;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21035.inp" -scrdir="/scratch/" chk=000149229-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000149229 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000239 0.000048 0.009997 0.002817 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.807409e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 557.8447868544 130 304 130 40 40 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:11,9,10,7,8,6,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:21OOCCC3CC3C3C3C3C3HHHHHHHHHH/rB:;s1;s1s3;s3;s2s4;s5;s5;s7;s8;s9s10;s3;s4;s6;s6;s7;s8;s9;s10;s2;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.314008 0.000000 1.516914 3.862957 0.000000 1.505717 2.490730 1.508792 0.000000 2.574420 5.119383 1.494691 2.630404 0.000000 2.580071 1.468842 2.640179 1.515263 3.959720 0.000000 2.967765 5.578309 2.536353 3.198988 1.418647 4.696377 0.000000 3.848463 6.190271 2.518835 3.773736 1.418041 4.880551 2.447627 0.000000 4.367778 6.918381 3.828457 4.552190 2.453436 6.028551 1.411036 2.822637 0.000000 5.010751 7.421041 3.819792 4.974092 2.456765 6.173970 2.827561 1.412534 2.446480 0.000000 5.223555 7.739142 4.333939 5.293272 2.839449 6.665247 2.451584 2.448665 1.415600 1.413943 0.000000 2.192295 4.172050 1.100116 2.229955 2.206010 2.813539 3.465537 2.714862 4.642786 4.116539 4.907296 0.000000 2.186402 2.800090 2.231383 1.102019 2.814344 2.228244 2.966043 4.007788 4.204433 4.994284 5.077095 3.149843 0.000000 3.462905 2.135817 3.081904 2.154086 4.219033 1.113201 5.070257 4.897656 6.288570 6.150428 6.756254 3.140525 2.637027 0.000000 2.679844 2.049538 2.792273 2.154070 4.260018 1.102046 5.153617 5.081390 6.512497 6.457252 7.074490 2.588750 3.113785 1.803164 0.000000 2.585622 5.116725 2.739439 2.986613 2.172266 4.488470 1.095926 3.435376 2.185115 3.922842 3.448886 3.778277 2.632209 5.038773 4.992075 0.000000 4.178757 6.243263 2.725274 4.007608 2.181786 4.827606 3.442882 1.097413 3.920013 2.177194 3.441529 2.482421 4.448284 4.723146 4.869211 4.341064 0.000000 5.000438 7.477268 4.708755 5.249265 3.444727 6.747997 2.174623 3.918330 1.095775 3.439538 2.179633 5.598148 4.758356 7.067107 7.290962 2.516750 5.015664 0.000000 5.974857 8.285529 4.694008 5.887022 3.447466 6.973755 3.923255 2.176512 3.440944 1.095713 2.179937 4.809301 5.958850 6.842956 7.199751 5.018410 2.503472 4.346905 0.000000 3.727597 0.990952 4.206652 2.715597 5.267867 2.025517 5.558588 6.360010 6.816722 7.484274 7.685349 4.690616 2.623226 2.404299 2.884527 5.058824 6.518808 7.291673 8.370045 0.000000 6.290022 8.786862 5.429571 6.361934 3.935091 7.735257 3.444159 3.441964 2.182640 2.180636 1.095644 5.983957 6.081307 7.791853 8.165300 4.355627 4.346554 2.512572 2.512929 8.687117 0.000000 C9H10O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:11,9,10,7,8,6,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:21OOCCC3CC3C3C3C3C3HHHHHHHHHH/rB:;s1;s1s3;s3;s2s4;s5;s5;s7;s8;s9s10;s3;s4;s6;s6;s7;s8;s9;s10;s2;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 3.2021484 0.4992853 0.4684171 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3741 NPrTT= 19176 LenC2= 3511 LenP2D= 12433. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.09D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 127 127 127 127 127 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -498.543990916305 -498.573949581462 -0.029958665157 -498.677389165086 -0.103439583625 -498.689833570358 -0.012444405271 -498.699907956391 -0.010074386033 -498.701150887661 -0.001242931270 -498.701167177640 -0.000016289979 -498.701170123878 -0.000002946239 -498.701203914207 -0.000033790329 -498.701203880648 0.000000033559 -498.701203982241 -0.000000101593 -498.701204002874 -0.000000020633 -498.701204004971 -0.000000002097 -498.701204005158 -0.000000000187 -498.701204005175 -0.000000000017 -498.701204005176 -0.000000000001 -498.701204005 16 4.962628963428e+02 -2.279155354021e+03 7.263464668191e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451918. IVT= 71068 IEndB= 71068 NGot= 939524096 MDV= 903196159 LenX= 903196159 LenY= 903178818 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387146. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.45D-15 1.52D-09 XBig12= 2.39D+02 8.04D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.45D-15 1.52D-09 XBig12= 4.98D+01 1.41D+00. 63 vectors produced by pass 2 Test12= 5.45D-15 1.52D-09 XBig12= 2.34D-01 7.71D-02. 63 vectors produced by pass 3 Test12= 5.45D-15 1.52D-09 XBig12= 4.28D-05 7.13D-04. 40 vectors produced by pass 4 Test12= 5.45D-15 1.52D-09 XBig12= 1.08D-08 1.96D-05. 3 vectors produced by pass 5 Test12= 5.45D-15 1.52D-09 XBig12= 1.26D-12 1.70D-07. 2 vectors produced by pass 6 Test12= 5.45D-15 1.52D-09 XBig12= 5.01D-16 2.48D-09. InvSVY: IOpt=1 It= 1 EMax= 5.06D-15 Solved reduced A of dimension 297 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 141.274 2.028 98.671 -6.929 3.237 60.023 235.463 10.807 200.713 -24.112 2.610 103.081 (Enter /mnt/data/applications/G09/g09/l716.exe) PT612.600S 2017-07-30T22:45:32.000+02:00 -18.77873 -18.76727 -9.96706 -9.96376 -9.95789 -9.92560 -9.91538 -9.91432 -9.91324 -9.91292 -9.91052 -0.97044 -0.93268 -0.78452 -0.70064 -0.68169 -0.67537 -0.60779 -0.56126 -0.55193 -0.52804 -0.47928 -0.45929 -0.43910 -0.43320 -0.40850 -0.40112 -0.38134 -0.37984 -0.35829 -0.34311 -0.33249 -0.31441 -0.30601 -0.30360 -0.27707 -0.23755 -0.23357 -0.22798 -0.21129 -0.05310 -0.04503 0.02154 0.03786 0.04772 0.08759 0.09213 0.10037 0.11016 0.12131 0.12686 0.13521 0.14016 0.15642 0.16458 0.16818 0.19392 0.19958 0.22563 0.23132 0.23918 0.26317 0.27114 0.28190 0.28955 0.29918 0.31588 0.32335 0.33271 0.33600 0.34664 0.36023 0.36722 0.37544 0.38224 0.39026 0.39557 0.39945 0.40857 0.41841 0.43536 0.44145 0.48237 0.49445 0.50136 0.54216 0.56160 0.60374 0.62127 0.62326 0.65007 0.65639 0.68675 0.71176 0.73778 0.77338 0.81579 0.83467 0.85506 0.88750 0.90249 0.92230 0.92832 0.96425 0.97735 0.99274 1.02814 1.03840 1.07501 1.10678 1.15351 1.16921 1.23635 1.26300 1.30809 1.36294 1.47487 1.60149 1.66287 22.27931 22.44667 22.51802 22.54691 22.59284 22.61739 22.66208 22.67555 22.76752 41.46780 41.49585 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O C C C C C C C C C H H H H H H H H H H -0.285619 -0.424189 -0.274113 -0.077525 0.475973 -0.349369 -0.373532 -0.405958 -0.226969 -0.225579 -0.237866 0.224759 0.234521 0.192131 0.236050 0.262782 0.230554 0.228174 0.228123 0.336900 0.230754 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O C C C C C C C C C -0.285619 -0.087290 -0.049354 0.156996 0.475973 0.078811 -0.110750 -0.175404 0.001205 0.002543 -0.007112 0.00000 8.34191811e-01 5.34502582e-01 -1.19713582e+00 1.41274027e+02 2.02788563e+00 9.86707617e+01 -6.92887919e+00 3.23691339e+00 6.00226526e+01 -8.7870 -4.0655 0.0000 0.0002 0.0005 8.9628 43.6992 67.4038 110.8420 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.6926 67.3983 110.8417 115.5664 229.7555 246.7648 274.7899 332.3095 403.4330 410.1826 455.1465 549.7889 600.1161 614.0557 703.1471 709.0319 762.3884 812.4538 829.5561 854.6381 919.1733 949.1797 957.6287 977.5620 988.7010 996.8408 1024.7829 1049.4096 1070.7234 1081.3477 1091.1298 1173.1028 1183.8631 1187.2575 1196.1802 1238.7616 1294.1944 1317.5859 1336.2592 1373.5195 1389.6765 1418.6263 1446.8118 1448.3295 1487.2960 1592.8561 1616.2314 2944.3965 3059.1745 3077.1681 3093.3843 3116.5934 3128.1499 3139.7843 3151.0260 3165.7111 3559.1252 3.7876 5.5532 3.6333 3.2788 5.2372 1.9452 2.2544 2.5125 2.8547 4.8402 3.2725 3.0055 6.1571 6.4447 1.9896 4.3815 1.8238 4.7619 5.1968 1.2609 1.4387 2.0349 3.1909 1.3951 5.7371 1.3264 2.1854 2.0300 1.4226 1.5250 1.3713 1.0592 1.2142 1.3236 2.3777 1.4584 1.2525 1.3492 1.2759 1.6489 3.2346 2.1602 1.4213 1.4923 2.5056 6.0814 6.0639 1.0690 1.0894 1.0889 1.0935 1.0874 1.0863 1.0913 1.0959 1.1015 1.0664 0.0043 0.0149 0.0263 0.0258 0.1629 0.0698 0.1003 0.1635 0.2737 0.4798 0.3994 0.5352 1.3065 1.4317 0.5796 1.2978 0.6246 1.8519 2.1071 0.5426 0.7161 1.0802 1.7241 0.7855 3.3042 0.7766 1.3522 1.3172 0.9609 1.0507 0.9619 0.8588 1.0026 1.0992 2.0045 1.3186 1.2361 1.3801 1.3423 1.8328 3.6805 2.5614 1.7529 1.8443 3.2655 9.0909 9.3328 5.4603 6.0070 6.0747 6.1648 6.2231 6.2626 6.3385 6.4111 6.5039 7.9591 3.0094 0.6367 12.3269 1.2928 1.8027 55.1446 84.1074 27.8235 0.2755 8.3205 15.3554 29.6209 15.6817 0.0051 45.3990 6.1091 72.8879 14.8629 22.7240 0.4667 7.1541 81.8715 19.6119 0.0738 0.0190 0.2565 4.9170 21.0297 8.1538 6.8155 7.8285 0.2197 6.6188 25.9459 6.8748 0.3592 4.6187 5.3755 10.5475 15.2212 4.2188 7.9380 15.1719 5.1117 12.9042 0.6883 5.6877 56.8800 9.8444 20.6220 24.0323 9.8320 0.1791 15.4061 28.8673 21.7092 11.2889 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.01 0.17 0.05 -0.02 -0.11 0.13 0.00 0.08 -0.12 -0.01 -0.03 -0.01 0.00 0.04 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